[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(2-oxoazepan-1-yl)acetate

C21H25N3O4S — CID 7727764

IUPAC[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(2-oxoazepan-1-yl)acetate
SMILESCc1ccc(NC(=O)Cc2nc(COC(=O)CN3CCCCCC3=O)cs2)cc1
InChIInChI=1S/C21H25N3O4S/c1-15-6-8-16(9-7-15)22-18(25)11-19-23-17(14-29-19)13-28-21(27)12-24-10-4-2-3-5-20(24)26/h6-9,14H,2-5,10-13H2,1H3,(H,22,25)
InChIKeyVVQLHDKOCHASGM-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.08
Rot. Bonds7

About [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(2-oxoazepan-1-yl)acetate

[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(2-oxoazepan-1-yl)acetate (PubChem CID 7727764) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(2-oxoazepan-1-yl)acetate.

Molecular Properties

Compound Name[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(2-oxoazepan-1-yl)acetate
PubChem CID7727764
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(2-oxoazepan-1-yl)acetate
SMILESCc1ccc(NC(=O)Cc2nc(COC(=O)CN3CCCCCC3=O)cs2)cc1
InChIInChI=1S/C21H25N3O4S/c1-15-6-8-16(9-7-15)22-18(25)11-19-23-17(14-29-19)13-28-21(27)12-24-10-4-2-3-5-20(24)26/h6-9,14H,2-5,10-13H2,1H3,(H,22,25)
InChIKeyVVQLHDKOCHASGM-UHFFFAOYSA-N
XLogP3.08
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(2-oxoazepan-1-yl)acetate with MolForge

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Related Compounds

[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-cyclohexylacetate
CID 42976557
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 30992566
2-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 9006638
trans-[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8020526
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-but-2-enoate
CID 7981169
ethyl 2-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methylsulfanyl]acetate
CID 99145716
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(cyclopropanecarbonylamino)benzoate
CID 42984799
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734573
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2624910
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 30046246
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (1R)-cyclohex-3-ene-1-carboxylate
CID 31166959
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(2-fluorophenyl)propanoate
CID 31878391

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(2-oxoazepan-1-yl)acetate?
The IUPAC name of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(2-oxoazepan-1-yl)acetate (CID 7727764) is [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(2-oxoazepan-1-yl)acetate.
What is the SMILES notation for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(2-oxoazepan-1-yl)acetate?
The canonical SMILES for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(2-oxoazepan-1-yl)acetate is Cc1ccc(NC(=O)Cc2nc(COC(=O)CN3CCCCCC3=O)cs2)cc1.
What is the InChIKey of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(2-oxoazepan-1-yl)acetate?
The InChIKey is VVQLHDKOCHASGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-15-6-8-16(9-7-15)22-18(25)11-19-23-17(14-29-19)13-28-21(27)12-24-10-4-2-3-5-20(24)26/h6-9,14H,2-5,10-13H2,1H3,(H,22,25).
What are the key properties of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(2-oxoazepan-1-yl)acetate?
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(2-oxoazepan-1-yl)acetate has a molecular weight of 415.52 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(2-oxoazepan-1-yl)acetate is sourced from PubChem (CID 7727764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).